N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide

C26H25FN2O3 — CID 42801494

IUPACN-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
SMILESCCC1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(Cc2ccccc2)C1=O
InChIInChI=1S/C26H25FN2O3/c1-2-23-26(31)29(16-19-6-4-3-5-7-19)17-20-15-22(12-13-24(20)32-23)28-25(30)14-18-8-10-21(27)11-9-18/h3-13,15,23H,2,14,16-17H2,1H3,(H,28,30)
InChIKeyLTSNVJXQEALSGF-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.71
Rot. Bonds6

About N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide

N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide (PubChem CID 42801494) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
PubChem CID42801494
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC NameN-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
SMILESCCC1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(Cc2ccccc2)C1=O
InChIInChI=1S/C26H25FN2O3/c1-2-23-26(31)29(16-19-6-4-3-5-7-19)17-20-15-22(12-13-24(20)32-23)28-25(30)14-18-8-10-21(27)11-9-18/h3-13,15,23H,2,14,16-17H2,1H3,(H,28,30)
InChIKeyLTSNVJXQEALSGF-UHFFFAOYSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 42804255
N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121144
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120356
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128
N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121454
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93124151
N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 93121374
N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 93120504
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801683
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121550
2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124313
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568

Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide (CID 42801494) is N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide is CCC1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(Cc2ccccc2)C1=O.
What is the InChIKey of N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide?
The InChIKey is LTSNVJXQEALSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-2-23-26(31)29(16-19-6-4-3-5-7-19)17-20-15-22(12-13-24(20)32-23)28-25(30)14-18-8-10-21(27)11-9-18/h3-13,15,23H,2,14,16-17H2,1H3,(H,28,30).
What are the key properties of N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide?
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide has a molecular weight of 432.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42801494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).